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149669-44-3 molecular structure
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5-methyl-3-(piperidin-4-yl)-1H-indole hydrochloride

ChemBase ID: 286892
Molecular Formular: C14H19ClN2
Molecular Mass: 250.76706
Monoisotopic Mass: 250.1236763
SMILES and InChIs

SMILES:
Cc1cc2c([nH]cc2C2CCNCC2)cc1.Cl
Canonical SMILES:
Cc1ccc2c(c1)c(c[nH]2)C1CCNCC1.Cl
InChI:
InChI=1S/C14H18N2.ClH/c1-10-2-3-14-12(8-10)13(9-16-14)11-4-6-15-7-5-11;/h2-3,8-9,11,15-16H,4-7H2,1H3;1H
InChIKey:
KEUNWPWLUAEIPN-UHFFFAOYSA-N

Cite this record

CBID:286892 http://www.chembase.cn/molecule-286892.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methyl-3-(piperidin-4-yl)-1H-indole hydrochloride
IUPAC Traditional name
5-methyl-3-(piperidin-4-yl)-1H-indole hydrochloride
Synonyms
5-Methyl-3-(piperidin-4-yl)-1H-indole hydrochloride
CAS Number
149669-44-3
MDL Number
MFCD08690167
PubChem SID
180672423
PubChem CID
42614660

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD104788 Please log in.
Data Source Data ID
PubChem 42614660 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polar Surface Area 27.82 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 17.363716 
H Acceptors H Donor
LogD (pH = 5.5) -0.53048414  LogD (pH = 7.4) 0.14174353 
Log P 2.690494  Molar Refractivity 67.6067 cm3
Polarizability 27.325031 Å3

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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